MMsINC Database Search


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MMsINC code: MMs02109789

Type: Neutral
Formula: C₁₅H₁₁NOS

SMILES:

Sc1c2nc(cc(O)c2ccc1)-c1ccccc1

InChI:

InChI=1/C15H11NOS/c17-13-9-12(10-5-2-1-3-6-10)16-15-11(13)7-4-8-14(15)18/h1-9,18H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8505 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -5.02463	SlogP: 3.8961	Reactive groups: 0

Topological Properties
Globularity: 0.0074574	Sterimol/B1: 2.32305	Sterimol/B2: 2.4748	Sterimol/B3: 5.01194
Sterimol/B4: 5.38333	Sterimol/L: 14.2004

Surface and Volume Properties
Accessible surface: 462.573	Positive charged surface: 228.245	Negative charged surface: 223.257	Volume: 240.375
Hydrophobic surface: 355.276	Hydrophilic surface: 107.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.